3-[4-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-1H-pyrazol-1-yl]propanoic acid

• ChemBase编号: 862733
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: c1(c(n(nc1)C)C)CN(Cc1cn(nc1)CCC(=O)O)C
• Canonical SMILES: CN(Cc1cnn(c1C)C)Cc1cnn(c1)CCC(=O)O
• InChI: InChI=1S/C14H21N5O2/c1-11-13(7-15-18(11)3)10-17(2)8-12-6-16-19(9-12)5-4-14(20)21/h6-7,9H,4-5,8,10H2,1-3H3,(H,20,21)
• InChIKey: HEYOFYYYNLMSEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-1H-pyrazol-1-yl]propanoic acid
• IUPAC传统名: 3-[4-({[(1,5-dimethylpyrazol-4-yl)methyl](methyl)amino}methyl)pyrazol-1-yl]propanoic acid
• 别名: 3-(4-{[[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}-1H-pyrazol-1-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7829192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2622712
• LogD (pH = 7.4): -2.5558448
• Log P: -2.271339
• 摩尔折射率: 102.9538 cm^3
• 极化性: 30.173544 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.01
• LOG S: -4.71
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 7